[3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium

C24H24N4O2P+ — CID 164942741

IUPAC[3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium
SMILESO=C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCc1nn[nH]n1
InChIInChI=1S/C24H24N4O2P/c29-24(30-18-16-23-25-27-28-26-23)17-19-31(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15H,16-19H2,(H,25,26,27,28)/q+1
InChIKeyIYPIUFAJWDHIHI-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.67
Rot. Bonds9

About [3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium

[3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium (PubChem CID 164942741) has the molecular formula C24H24N4O2P+ and a molecular weight of 431.46 g/mol. Its IUPAC name is [3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium.

Molecular Properties

Compound Name[3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium
PubChem CID164942741
Molecular FormulaC24H24N4O2P+
Molecular Weight431.46 g/mol
Exact Mass431.16
IUPAC Name[3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium
SMILESO=C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCc1nn[nH]n1
InChIInChI=1S/C24H24N4O2P/c29-24(30-18-16-23-25-27-28-26-23)17-19-31(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15H,16-19H2,(H,25,26,27,28)/q+1
InChIKeyIYPIUFAJWDHIHI-UHFFFAOYSA-N
XLogP2.67
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium?
The IUPAC name of [3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium (CID 164942741) is [3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium.
What is the SMILES notation for [3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium?
The canonical SMILES for [3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium is O=C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCc1nn[nH]n1.
What is the InChIKey of [3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium?
The InChIKey is IYPIUFAJWDHIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2P/c29-24(30-18-16-23-25-27-28-26-23)17-19-31(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15H,16-19H2,(H,25,26,27,28)/q+1.
What are the key properties of [3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium?
[3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium has a molecular weight of 431.46 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[2-(2H-tetrazol-5-yl)ethoxy]propyl]-triphenylphosphanium is sourced from PubChem (CID 164942741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).